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Showing metabocard for Zosimin (HMDB0303156)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:43:10 UTC
Update Date2021-09-23 23:43:10 UTC
HMDB IDHMDB0303156
Secondary Accession NumbersNone
Metabolite Identification
Common NameZosimin
DescriptionZosimin is a member of the class of compounds known as angular furanocoumarins. Angular furanocoumarins are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Zosimin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zosimin can be found in carrot and wild carrot, which makes zosimin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303156 (Zosimin)


  Mrv0541 02241221232D          

 24 26  0  0  1  0            999 V2000
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303156 (Zosimin)

HMDB0303156
     RDKit          3D
Zosimin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.8534    1.7192    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.3515   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    0.0739   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.3278   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.9036   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -2.0833   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.6423    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.6124    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.2284   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.7055    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -0.8889    0.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7298    0.1619   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.2628    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.9318    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -1.1718    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.1745    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    1.0222    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    2.0266    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    3.1884   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3519   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    4.4323   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    2.3687   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.2410    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.7578    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.6458   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.8226    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    1.2340    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    2.0612   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    0.5453   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -0.8778   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -1.0396   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.4889   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.6186   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -3.0890   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.3422    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -2.2698    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -3.3597    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.3926    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.1662   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    1.1379   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -2.1035    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -0.3139    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    1.8690    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    3.9735   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24 11  1  0
 23 13  1  0
 23 17  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
M  END
Download

3D SDF for HMDB0303156 (Zosimin)


  Mrv0541 02241221232D          

 24 26  0  0  1  0            999 V2000
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303156

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC(C)(C)[C@H]1OC2=C(C1)C1=C(C=C2)C=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

> <INCHI_KEY>
JRIBPWOXWIRQOQ-GHAIFCDISA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.3591

> <EXACT_MASS>
328.13107375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83768121309644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(8S)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9453308416666673

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882342875487516

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
90.1707

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8S)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303156 (Zosimin)

HMDB0303156
     RDKit          3D
Zosimin
 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.8534    1.7192    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069    1.3515   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    0.0739   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.3278   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -0.9036   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -2.0833   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.6423    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.6124    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.2284   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -2.7055    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -0.8889    0.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7298    0.1619   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    0.2628    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.9318    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -1.1718    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -0.1745    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    1.0222    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    2.0266    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    3.1884   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3519   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    4.4323   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    2.3687   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.2410    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.7578    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.6458   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    2.8226    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    1.2340    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    2.0612   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870    0.5453   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -0.8778   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -1.0396   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -1.4889   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.6186   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -3.0890   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.3422    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -2.2698    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -3.3597    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.3926    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.1662   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    1.1379   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -2.1035    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -0.3139    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    1.8690    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    3.9735   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24 11  1  0
 23 13  1  0
 23 17  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  1
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
M  END
Download

PDB for HMDB0303156 (Zosimin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.711  -3.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.068  -3.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.116  -1.626   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.473  -0.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.807  -0.815   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.855   0.725   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.450  -1.543   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.952   0.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
Download

3D PDB for HMDB0303156 (Zosimin)

COMPND    HMDB0303156
HETATM    1  C1  UNL     1      -2.853   1.719   0.397  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.207   1.351  -0.090  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.380   0.074  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.719  -0.328  -0.942  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.307  -0.904  -0.373  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.548  -2.083  -0.731  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.027  -0.642   0.067  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.004  -1.612   0.132  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.675  -2.228  -1.190  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.312  -2.705   1.129  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.224  -0.889   0.645  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.730   0.162  -0.284  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.170   0.263   0.147  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.456  -0.932   0.769  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.726  -1.172   1.294  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.664  -0.174   1.164  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.395   1.022   0.547  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.331   2.027   0.413  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.930   3.188  -0.233  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.650   3.352  -0.728  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.345   4.432  -1.305  1.00  0.00           O  
HETATM   22  O4  UNL     1       2.814   2.369  -0.570  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.135   1.241   0.034  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.332  -1.758   0.762  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.089   1.646  -0.402  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.904   2.823   0.637  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.577   1.234   1.341  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.033   2.061  -0.160  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.287   0.545  -1.352  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.308  -0.878  -0.186  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.557  -1.040  -1.798  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.780  -1.489  -2.028  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.366  -2.619  -1.134  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.316  -3.089  -1.456  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.152  -3.342   0.818  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.432  -2.270   2.143  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.415  -3.360   1.175  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.003  -0.393   1.624  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.770  -0.166  -1.346  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.242   1.138  -0.201  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.960  -2.103   1.783  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.663  -0.314   1.556  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.313   1.869   0.807  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.661   3.974  -0.338  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   28
CONECT    3    4    5
CONECT    4   29   30   31
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   10   11
CONECT    9   32   33   34
CONECT   10   35   36   37
CONECT   11   12   24   38
CONECT   12   13   39   40
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   23   23
CONECT   18   19   19   43
CONECT   19   20   44
CONECT   20   21   21   22
CONECT   22   23
END
Download

SMILES for HMDB0303156 (Zosimin)

C\C=C(\C)C(=O)OC(C)(C)[C@H]1OC2=C(C1)C1=C(C=C2)C=CC(=O)O1
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INCHI for HMDB0303156 (Zosimin)

InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ZosiminChEBI
Chemical FormulaC19H20O5
Average Molecular Weight328.3591
Monoisotopic Molecular Weight328.13107375
IUPAC Name2-[(8S)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate
Traditional Name2-[(8S)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)OC(C)(C)[C@H]1OC2=C(C1)C1=C(C=C2)C=CC(=O)O1
InChI Identifier
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
InChI KeyJRIBPWOXWIRQOQ-GHAIFCDISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Alkyl aryl ether
  • Fatty acid ester
  • Pyranone
  • Pyran
  • Fatty acyl
  • Benzenoid
  • Enoate ester
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.78ALOGPS
logP3.95ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.17 m³·mol⁻¹ChemAxon
Polarizability34.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+177.59932859911
AllCCS[M+H-H2O]+174.41832859911
AllCCS[M+Na]+181.39132859911
AllCCS[M+NH4]+180.54532859911
AllCCS[M-H]-183.38132859911
AllCCS[M+Na-2H]-183.04432859911
AllCCS[M+HCOO]-182.81732859911
DeepCCS[M+H]+177.81330932474
DeepCCS[M-H]-175.45530932474
DeepCCS[M-2H]-209.56330932474
DeepCCS[M+Na]+184.73230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 10V, Positive-QTOFsplash10-004i-5898000000-fc798ceabbc8c42e7a122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 20V, Positive-QTOFsplash10-004i-9381000000-40e9273a55b99e4a61612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 40V, Positive-QTOFsplash10-0561-3900000000-8d1a0e56f4678e982b322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 10V, Negative-QTOFsplash10-004j-7149000000-dc24047702f21b45a1462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 20V, Negative-QTOFsplash10-002b-9142000000-3e1d84666ea7e611c4322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 40V, Negative-QTOFsplash10-0a4j-9200000000-ac84747572587c6f2bbb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 10V, Positive-QTOFsplash10-004i-0090000000-9d91280717232525ba0f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 20V, Positive-QTOFsplash10-004i-1390000000-7a36c4cf741aa21481902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 40V, Positive-QTOFsplash10-0a70-9641000000-6980190bc2024dec8cef2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 10V, Negative-QTOFsplash10-004i-2090000000-4cae0ae86c5ddfbaa56a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 20V, Negative-QTOFsplash10-004i-4793000000-989ed18b8f24151a71552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zosimin 40V, Negative-QTOFsplash10-0ly9-6920000000-aebfcb1e2824b8fe30322021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008008
KNApSAcK IDNot Available
Chemspider ID4940895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436246
PDB IDNot Available
ChEBI ID132624
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available